CID 135404874

Ngd nucleotide

Structural Information

Molecular Formula
C21H28N7O15P2
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C21H27N7O15P2/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
InChIKey
NCFRZZVNRVEQJK-NAJQWHGHSA-O
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

166
Patents

680.1119 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.11918 229.2
[M+Na]+ 703.10112 235.2
[M-H]- 679.10462 223.9
[M+NH4]+ 698.14572 230.8
[M+K]+ 719.07506 236.0
[M+H-H2O]+ 663.10916 216.8
[M+HCOO]- 725.11010 232.5
[M+CH3COO]- 739.12575 236.4
[M+Na-2H]- 701.08657 227.6
[M]+ 680.11135 242.2
[M]- 680.11245 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe